Structure Database (LMSD)

N O O
Common Name
Type III cyanolipid 18:0 ester
Systematic Name
(3-cyano-2-methylprop-2E-en-1-yl) octadecanoate
Synonyms
  • Octadecanoic acid, 3-cyano-2-methyl-2-propen-1-yl ester
LM ID
LMFA07030014
Formula
C23H41NO2
Exact Mass
Calculate m/z
363.313729
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Cyano esters [FA0703]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
JEJQKUSMQBGKCP-ZBJSNUHESA-N
InChi (Click to copy)
InChI=1S/C23H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-21-22(2)19-20-24/h19H,3-18,21H2,1-2H3/b22-19+
SMILES (Click to copy)
C(OC/C(/C)=C/C#N)(=O)CCCCCCCCCCCCCCCCC

References

Other Databases

PubChem CID
131841360
PlantFA ID
10884

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 0
Aromatic Rings 0
Rotatable Bonds 19
Van der Waals Molecular Volume 424.48
Topological Polar Surface Area 50.09
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 7.55
Molar Refractivity 110.37

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Created at
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Updated at
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